3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C20H16Cl2F3N3 — CID 3650016

IUPAC3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2
InChIInChI=1S/C20H16Cl2F3N3/c21-15-9-8-12(11-16(15)22)18-13-5-3-4-10-26-19(13)28(27-18)17-7-2-1-6-14(17)20(23,24)25/h1-2,6-9,11,26H,3-5,10H2
InChIKeyYAJKECKDFROEPY-UHFFFAOYSA-N
MW426.27 g/mol
LogP6.61
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3650016) has the molecular formula C20H16Cl2F3N3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3650016
Molecular FormulaC20H16Cl2F3N3
Molecular Weight426.27 g/mol
Exact Mass425.07
IUPAC Name3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2
InChIInChI=1S/C20H16Cl2F3N3/c21-15-9-8-12(11-16(15)22)18-13-5-3-4-10-26-19(13)28(27-18)17-7-2-1-6-14(17)20(23,24)25/h1-2,6-9,11,26H,3-5,10H2
InChIKeyYAJKECKDFROEPY-UHFFFAOYSA-N
XLogP6.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.27
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903551
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5000247
N,N-dimethyl-3-[1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]aniline
CID 4676140
1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126547
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5042977
3-(2,5-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3435380
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3358435
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903489
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4222308
3-(3,4-dichlorophenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5004042

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3650016) is 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccccc1-n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is YAJKECKDFROEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3/c21-15-9-8-12(11-16(15)22)18-13-5-3-4-10-26-19(13)28(27-18)17-7-2-1-6-14(17)20(23,24)25/h1-2,6-9,11,26H,3-5,10H2.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 426.27 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3650016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).